14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile

C49H27NO — CID 118400471

About 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile

14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (PubChem CID 118400471) has the molecular formula C49H27NO and a molecular weight of 645.76 g/mol. Its IUPAC name is 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile.

Molecular Properties

• Compound Name: 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
• PubChem CID: 118400471
• Molecular Formula: C49H27NO
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.21
• IUPAC Name: 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc(-c5ccc6ccc7c(-c8cccc9ccccc89)ccc8ccc5c6c87)cc4)ccc-2c13
• InChI: InChI=1S/C49H27NO/c50-28-29-11-20-40-44-26-25-37(41-9-4-10-45(49(41)44)51-46(40)27-29)32-14-12-31(13-15-32)36-21-16-33-19-24-43-39(22-17-34-18-23-42(36)47(33)48(34)43)38-8-3-6-30-5-1-2-7-35(30)38/h1-27H
• InChIKey: SNIJJQBVYJDFQE-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?

The IUPAC name of 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (CID 118400471) is 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile.

What is the SMILES notation for 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?

The canonical SMILES for 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile is N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc(-c5ccc6ccc7c(-c8cccc9ccccc89)ccc8ccc5c6c87)cc4)ccc-2c13.

What is the InChIKey of 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?

The InChIKey is SNIJJQBVYJDFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27NO/c50-28-29-11-20-40-44-26-25-37(41-9-4-10-45(49(41)44)51-46(40)27-29)32-14-12-31(13-15-32)36-21-16-33-19-24-43-39(22-17-34-18-23-42(36)47(33)48(34)43)38-8-3-6-30-5-1-2-7-35(30)38/h1-27H.

What are the key properties of 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?

14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile has a molecular weight of 645.76 g/mol, XLogP of 13.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile is sourced from PubChem (CID 118400471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).